methyl N-[2-(4-hydroxyphenyl)ethenyl]carbamodithioate

Details

• Internal ID: e4c8caae-a561-4b47-a2f9-ba7aa040c49c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: methyl N-[2-(4-hydroxyphenyl)ethenyl]carbamodithioate
• SMILES (Canonical): CSC(=S)NC=CC1=CC=C(C=C1)O
• SMILES (Isomeric): CSC(=S)NC=CC1=CC=C(C=C1)O
• InChI: InChI=1S/C10H11NOS2/c1-14-10(13)11-7-6-8-2-4-9(12)5-3-8/h2-7,12H,1H3,(H,11,13)
• InChI Key: OPOPSTAOKBUQNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NOS₂
• Molecular Weight: 225.30 g/mol
• Exact Mass: 225.02820632 g/mol
• Topological Polar Surface Area (TPSA): 89.70 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL301	P24941	Cyclin-dependent kinase 2	94.42%	91.23%
CHEMBL242	Q92731	Estrogen receptor beta	92.91%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.73%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.18%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.49%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.93%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78385681
• LOTUS: LTS0167486
• wikiData: Q105196474